1-{5-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 601921
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(n(n1)CC(O)CC)Cc1cc(OC)ccc1)c1oc(cc1)C
• Canonical SMILES: CCC(Cn1nc(nc1Cc1cccc(c1)OC)c1ccc(o1)C)O
• InChI: InChI=1S/C19H23N3O3/c1-4-15(23)12-22-18(11-14-6-5-7-16(10-14)24-3)20-19(21-22)17-9-8-13(2)25-17/h5-10,15,23H,4,11-12H2,1-3H3
• InChIKey: XUZNALDIBFZLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-(3-methoxybenzyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.725614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2704012
• LogD (pH = 7.4): 3.2704115
• Log P: 3.2704117
• 摩尔折射率: 117.9481 cm^3
• 极化性: 36.951603 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.28
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7